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  • 2-Chlorotrichlorotoluene
Name:2-Chlorotrichlorotoluene
CAS No:2136-89-2

PRODUCT DESCRIPTION

【Name】
2-Chlorotrichlorotoluene
【CAS Registry number】
2136-89-2
【Synonyms】
1-Chloro-2-(trichloromethyl)benzene
2-Chlorobenzotrichloride
alpha,alpha,alpha,2-Tetrachlorotoluene
o-chloro-trichlorotoluene
【EINECS(EC#)】
218-377-7
【Molecular Formula】
C7H4Cl4 (Products with the same molecular formula)
【Molecular Weight】
229.92
【Inchi】
InChI=1/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
【InChIKey】
MFHPYLFZSCSNST-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C(=C1)C(Cl)(Cl)Cl)Cl
【MOL File】
2136-89-2.mol

Chemical and Physical Properties

【Appearance】
White solid.
【Density】
1.519
【Melting Point】
29-31℃
【Boiling Point】
260-264℃
【Vapour】
0.0159mmHg at 25°C
【Refractive Index】
1.5836
【Flash Point】
98℃
【Solubilities】
Decomposes
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Keep container closed when not in use. Corrosives area. Store protected from moisture.
【Computed Properties】
Molecular Weight:229.91866 [g/mol]
Molecular Formula:C7H4Cl4
XLogP3:4.3
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:229.903761
MonoIsotopic Mass:227.906711
Topological Polar Surface Area:0
Heavy Atom Count:11
Formal Charge:0
Complexity:129
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R22;R36;R38;R40
【Safety Statements 】
S26;S36/37
【HazardClass】
8
【PackingGroup 】
II
【Sensitive】
Moisture Sensitive
【Transport】
UN 3261

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